============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 3 0.900 -8.595 -10.223 -13.727 -99.200 -91.000 PHE 9 1.000 -7.101 -0.246 4.764 -99.200 -91.000 TRP 12 1.040 -6.019 -6.778 3.310 -99.200 -91.000 TRP6 12 1.020 -5.442 -5.385 1.496 -99.200 -91.000 TRP 20 1.040 -3.868 -2.905 -3.531 -99.200 -91.000 TRP6 20 1.020 -3.120 -0.837 -2.677 -99.200 -91.000 PHE 69 1.000 3.740 2.420 0.204 -99.200 -91.000 TRP 83 1.040 -14.528 12.101 -4.113 -99.200 -91.000 TRP6 83 1.020 -14.096 10.640 -2.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uqvA20 GLY 24 HA2 0.04 -0.01 0.14 -0.51 4.01 3.67 1uqvA20 GLY 24 HA3 0.07 -0.15 0.16 -0.51 4.01 3.57 1uqvA20 SER 25 H -0.00 -0.22 0.10 -0.55 8.46 7.80 1uqvA20 SER 25 HA -0.07 0.17 0.60 -0.75 4.49 4.43 1uqvA20 SER 25 HB2 -0.23 -0.01 0.05 -0.04 3.95 3.72 1uqvA20 SER 25 HB3 -0.11 0.14 -0.16 -0.04 3.93 3.75 1uqvA20 HIS 26 H -0.00 -0.15 0.16 -0.55 8.41 7.87 1uqvA20 HIS 26 HA 0.02 0.23 0.85 -0.75 4.63 4.98 1uqvA20 HIS 26 HB2 0.04 -0.01 0.13 -0.04 3.26 3.37 1uqvA20 HIS 26 HB3 0.03 0.04 0.04 -0.04 3.20 3.26 1uqvA20 HIS 26 HD2 0.03 0.02 0.02 -0.04 6.97 7.00 1uqvA20 HIS 26 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1uqvA20 MET 27 H 0.15 -0.02 0.01 -0.55 8.47 8.05 1uqvA20 MET 27 HA 0.08 0.10 0.55 -0.75 4.52 4.50 1uqvA20 MET 27 HB2 0.09 0.09 -0.19 -0.04 2.15 2.10 1uqvA20 MET 27 HB3 0.11 -0.04 0.08 -0.04 2.03 2.14 1uqvA20 MET 27 HG2 0.08 0.17 -0.13 -0.04 2.63 2.71 1uqvA20 MET 27 HG3 0.06 0.01 0.04 -0.04 2.56 2.62 1uqvA20 MET 27 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07 1uqvA20 ASN 28 H 0.08 0.12 -0.00 -0.55 8.53 8.18 1uqvA20 ASN 28 HA 0.12 0.08 0.48 -0.75 4.76 4.68 1uqvA20 ASN 28 HB2 0.07 -0.08 0.15 -0.04 2.88 2.98 1uqvA20 ASN 28 HB3 0.06 0.00 0.03 -0.04 2.79 2.84 1uqvA20 ASN 28 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.98 1uqvA20 ASN 28 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.70 1uqvA20 ASN 29 H 0.13 0.08 0.12 -0.55 8.53 8.30 1uqvA20 ASN 29 HA 0.43 0.13 0.44 -0.75 4.76 5.01 1uqvA20 ASN 29 HB2 0.06 0.06 0.02 -0.04 2.88 2.98 1uqvA20 ASN 29 HB3 0.21 -0.20 0.10 -0.04 2.79 2.85 1uqvA20 ASN 29 HD21 -0.03 0.07 0.03 -0.04 7.03 7.06 1uqvA20 ASN 29 HD22 -0.09 0.01 0.03 -0.04 7.74 7.65 1uqvA20 GLU 30 H 0.64 0.00 0.00 -0.55 8.60 8.70 1uqvA20 GLU 30 HA 0.17 0.27 0.83 -0.75 4.29 4.81 1uqvA20 GLU 30 HB2 0.55 -0.19 0.11 -0.04 2.09 2.51 1uqvA20 GLU 30 HB3 0.20 0.06 0.01 -0.04 1.99 2.22 1uqvA20 GLU 30 HG2 0.12 0.12 -0.11 -0.04 2.34 2.42 1uqvA20 GLU 30 HG3 0.19 0.00 -0.45 -0.04 2.34 2.05 1uqvA20 ASP 31 H 0.56 0.15 -0.02 -0.55 8.40 8.54 1uqvA20 ASP 31 HA -0.05 0.24 0.80 -0.75 4.63 4.87 1uqvA20 ASP 31 HB2 0.16 0.07 0.02 -0.04 2.71 2.92 1uqvA20 ASP 31 HB3 0.02 -0.09 0.09 -0.04 2.70 2.68 1uqvA20 PHE 32 H -0.34 0.30 0.01 -0.55 8.34 7.77 1uqvA20 PHE 32 HA -1.56 0.04 0.35 -0.75 4.62 2.70 1uqvA20 PHE 32 HB2 -0.80 0.04 0.09 -0.04 3.15 2.44 1uqvA20 PHE 32 HB3 -0.42 0.03 0.05 -0.04 3.06 2.69 1uqvA20 PHE 32 HD2 -0.63 -0.04 -0.10 -0.04 7.28 6.47 1uqvA20 PHE 32 HE2 -0.25 0.01 -0.03 -0.04 7.38 7.08 1uqvA20 PHE 32 HZ -0.15 0.04 0.03 -0.04 7.32 7.20 1uqvA20 SER 33 H -0.13 0.02 -0.49 -0.55 8.46 7.32 1uqvA20 SER 33 HA -0.21 0.14 0.59 -0.75 4.49 4.26 1uqvA20 SER 33 HB2 -0.04 -0.01 0.00 -0.04 3.95 3.86 1uqvA20 SER 33 HB3 -0.04 0.05 0.04 -0.04 3.93 3.94 1uqvA20 GLN 34 H -0.05 0.15 -0.20 -0.55 8.47 7.82 1uqvA20 GLN 34 HA 0.01 0.23 0.90 -0.75 4.36 4.75 1uqvA20 GLN 34 HB2 0.02 -0.03 -0.04 -0.04 2.15 2.06 1uqvA20 GLN 34 HB3 0.07 -0.03 0.11 -0.04 2.02 2.13 1uqvA20 GLN 34 HG2 0.05 -0.02 0.15 -0.04 2.40 2.54 1uqvA20 GLN 34 HG3 0.02 0.04 0.08 -0.04 2.39 2.50 1uqvA20 GLN 34 HE21 0.05 -0.03 0.03 -0.04 6.97 6.98 1uqvA20 GLN 34 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1uqvA20 TRP 35 H 0.07 0.10 -0.28 -0.55 7.97 7.31 1uqvA20 TRP 35 HA -0.05 0.02 0.54 -0.75 4.62 4.39 1uqvA20 TRP 35 HB2 -0.20 0.06 0.11 -0.04 3.23 3.17 1uqvA20 TRP 35 HB3 -0.09 0.06 0.00 -0.04 3.23 3.16 1uqvA20 TRP 35 HD1 -0.03 0.09 -0.13 -0.04 7.22 7.11 1uqvA20 TRP 35 HE1 -0.01 -0.24 0.04 -0.04 10.20 9.95 1uqvA20 TRP 35 HE3 -0.13 0.02 -0.08 -0.04 7.59 7.36 1uqvA20 TRP 35 HZ2 -0.07 -0.07 0.02 -0.04 7.44 7.29 1uqvA20 TRP 35 HZ3 -0.45 0.08 -0.08 -0.04 7.13 6.64 1uqvA20 TRP 35 HH2 -0.57 0.09 -0.04 -0.04 7.19 6.63 1uqvA20 SER 36 H -0.05 0.04 0.20 -0.55 8.46 8.09 1uqvA20 SER 36 HA 0.03 0.32 0.89 -0.75 4.49 4.98 1uqvA20 SER 36 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.04 1uqvA20 SER 36 HB3 -0.00 0.16 0.04 -0.04 3.93 4.09 1uqvA20 VAL 37 H 0.00 0.22 0.16 -0.55 8.24 8.07 1uqvA20 VAL 37 HA 0.03 0.24 0.44 -0.75 4.13 4.08 1uqvA20 VAL 37 HB 0.00 -0.06 0.11 -0.04 2.12 2.13 1uqvA20 VAL 37 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 1uqvA20 VAL 37 HG23 0.02 0.04 0.09 -0.04 0.95 1.06 1uqvA20 ASP 38 H -0.04 0.09 -0.10 -0.55 8.40 7.80 1uqvA20 ASP 38 HA -0.03 0.12 0.37 -0.75 4.63 4.33 1uqvA20 ASP 38 HB2 -0.08 -0.04 0.04 -0.04 2.71 2.59 1uqvA20 ASP 38 HB3 -0.06 0.07 0.01 -0.04 2.70 2.68 1uqvA20 ASP 39 H -0.19 0.05 -0.33 -0.55 8.40 7.38 1uqvA20 ASP 39 HA -0.36 0.10 0.43 -0.75 4.63 4.04 1uqvA20 ASP 39 HB2 -0.72 0.03 0.13 -0.04 2.71 2.11 1uqvA20 ASP 39 HB3 -1.81 0.04 0.01 -0.04 2.70 0.90 1uqvA20 VAL 40 H -0.09 0.41 -0.16 -0.55 8.24 7.84 1uqvA20 VAL 40 HA 0.24 0.03 0.36 -0.75 4.13 4.00 1uqvA20 VAL 40 HB 0.11 0.11 0.09 -0.04 2.12 2.39 1uqvA20 VAL 40 HG13 0.28 0.01 -0.15 -0.04 0.97 1.06 1uqvA20 VAL 40 HG23 0.20 0.06 -0.10 -0.04 0.95 1.07 1uqvA20 ILE 41 H 0.04 0.49 -0.24 -0.55 8.25 7.99 1uqvA20 ILE 41 HA 0.12 0.06 0.45 -0.75 4.18 4.05 1uqvA20 ILE 41 HB 0.01 0.03 0.14 -0.04 1.89 2.03 1uqvA20 ILE 41 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 1uqvA20 ILE 41 HG13 0.05 0.21 0.02 -0.04 1.21 1.45 1uqvA20 ILE 41 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 1uqvA20 ILE 41 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 1uqvA20 THR 42 H 0.00 0.53 -0.02 -0.55 8.28 8.24 1uqvA20 THR 42 HA 0.01 -0.01 0.32 -0.75 4.39 3.96 1uqvA20 THR 42 HB -0.03 0.01 0.14 -0.04 4.32 4.40 1uqvA20 THR 42 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1uqvA20 TRP 43 H 0.16 0.47 -0.17 -0.55 7.97 7.89 1uqvA20 TRP 43 HA 0.03 0.04 0.33 -0.75 4.62 4.26 1uqvA20 TRP 43 HB2 -0.03 -0.04 0.07 -0.04 3.23 3.20 1uqvA20 TRP 43 HB3 0.09 0.07 0.05 -0.04 3.23 3.40 1uqvA20 TRP 43 HD1 0.17 0.00 -0.01 -0.04 7.22 7.34 1uqvA20 TRP 43 HE1 0.14 0.00 -0.03 -0.04 10.20 10.27 1uqvA20 TRP 43 HE3 0.21 0.07 -0.15 -0.04 7.59 7.68 1uqvA20 TRP 43 HZ2 0.07 0.02 -0.05 -0.04 7.44 7.44 1uqvA20 TRP 43 HZ3 0.04 -0.01 -0.13 -0.04 7.13 7.00 1uqvA20 TRP 43 HH2 0.03 0.04 -0.51 -0.04 7.19 6.71 1uqvA20 CYS 44 H 0.30 0.32 -0.47 -0.55 8.50 8.10 1uqvA20 CYS 44 HA -0.18 0.04 0.35 -0.75 4.58 4.03 1uqvA20 CYS 44 HB2 0.40 0.15 0.17 -0.04 2.97 3.65 1uqvA20 CYS 44 HB3 0.16 0.08 0.28 -0.04 2.97 3.45 1uqvA20 ILE 45 H 0.02 0.61 0.07 -0.55 8.25 8.40 1uqvA20 ILE 45 HA -0.03 -0.13 0.39 -0.75 4.18 3.65 1uqvA20 ILE 45 HB -0.01 0.10 -0.03 -0.04 1.89 1.90 1uqvA20 ILE 45 HG12 -0.01 -0.11 -0.02 -0.04 1.49 1.31 1uqvA20 ILE 45 HG13 0.02 0.20 0.08 -0.04 1.21 1.46 1uqvA20 ILE 45 HG23 -0.02 -0.04 -0.23 -0.04 0.93 0.60 1uqvA20 ILE 45 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.68 1uqvA20 SER 46 H -0.10 0.35 -0.81 -0.55 8.46 7.36 1uqvA20 SER 46 HA -0.07 -0.06 0.36 -0.75 4.49 3.96 1uqvA20 SER 46 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 1uqvA20 SER 46 HB3 -0.20 0.25 0.10 -0.04 3.93 4.04 1uqvA20 THR 47 H -0.22 0.41 -0.43 -0.55 8.28 7.49 1uqvA20 THR 47 HA -0.12 0.05 0.39 -0.75 4.39 3.97 1uqvA20 THR 47 HB -0.19 0.09 -0.12 -0.04 4.32 4.05 1uqvA20 THR 47 HG23 -0.60 0.03 -0.11 -0.04 1.22 0.50 1uqvA20 LEU 48 H -0.12 0.11 0.08 -0.55 8.37 7.89 1uqvA20 LEU 48 HA -0.05 0.12 0.60 -0.75 4.35 4.26 1uqvA20 LEU 48 HB2 -0.03 0.20 -0.24 -0.04 1.64 1.54 1uqvA20 LEU 48 HB3 -0.01 -0.25 0.10 -0.04 1.64 1.43 1uqvA20 LEU 48 HG 0.10 -0.05 -0.08 -0.04 1.64 1.56 1uqvA20 LEU 48 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1uqvA20 LEU 48 HD23 0.25 0.00 -0.04 -0.04 0.89 1.06 1uqvA20 GLU 49 H -0.03 0.08 0.10 -0.55 8.60 8.20 1uqvA20 GLU 49 HA -0.02 0.22 0.76 -0.75 4.29 4.51 1uqvA20 GLU 49 HB2 -0.00 0.06 -0.13 -0.04 2.09 1.97 1uqvA20 GLU 49 HB3 -0.01 -0.15 0.12 -0.04 1.99 1.91 1uqvA20 GLU 49 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.19 1uqvA20 GLU 49 HG3 -0.01 0.01 -0.22 -0.04 2.34 2.08 1uqvA20 VAL 50 H -0.02 -0.01 0.19 -0.55 8.24 7.85 1uqvA20 VAL 50 HA -0.02 0.26 0.89 -0.75 4.13 4.51 1uqvA20 VAL 50 HB -0.02 -0.14 0.24 -0.04 2.12 2.16 1uqvA20 VAL 50 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1uqvA20 VAL 50 HG23 -0.02 0.05 0.08 -0.04 0.95 1.02 1uqvA20 GLU 51 H -0.02 0.04 0.15 -0.55 8.60 8.22 1uqvA20 GLU 51 HA -0.03 0.36 0.74 -0.75 4.29 4.61 1uqvA20 GLU 51 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.08 1uqvA20 GLU 51 HB3 -0.02 0.09 0.04 -0.04 1.99 2.06 1uqvA20 GLU 51 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.31 1uqvA20 GLU 51 HG3 -0.02 -0.09 -0.27 -0.04 2.34 1.93 1uqvA20 GLU 52 H -0.02 0.21 0.07 -0.55 8.60 8.31 1uqvA20 GLU 52 HA -0.01 0.08 0.53 -0.75 4.29 4.13 1uqvA20 GLU 52 HB2 -0.02 0.01 0.17 -0.04 2.09 2.22 1uqvA20 GLU 52 HB3 -0.01 0.03 0.22 -0.04 1.99 2.19 1uqvA20 GLU 52 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.28 1uqvA20 GLU 52 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1uqvA20 THR 53 H -0.01 0.35 0.22 -0.55 8.28 8.29 1uqvA20 THR 53 HA -0.01 0.19 0.70 -0.75 4.39 4.51 1uqvA20 THR 53 HB -0.01 0.06 -0.16 -0.04 4.32 4.17 1uqvA20 THR 53 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 1uqvA20 ASP 54 H -0.02 0.09 0.23 -0.55 8.40 8.16 1uqvA20 ASP 54 HA -0.01 0.20 0.55 -0.75 4.63 4.61 1uqvA20 ASP 54 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 1uqvA20 ASP 54 HB3 -0.02 0.00 0.20 -0.04 2.70 2.84 1uqvA20 PRO 55 HA -0.01 0.09 0.38 -0.51 4.44 4.38 1uqvA20 PRO 55 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.28 1uqvA20 PRO 55 HB3 -0.01 0.06 0.15 -0.04 2.02 2.17 1uqvA20 PRO 55 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1uqvA20 PRO 55 HG3 -0.01 0.10 0.12 -0.04 2.03 2.19 1uqvA20 PRO 55 HD2 -0.02 0.08 0.20 -0.04 3.68 3.91 1uqvA20 PRO 55 HD3 -0.01 0.20 0.29 -0.04 3.65 4.09 1uqvA20 LEU 56 H -0.02 0.02 -1.04 -0.55 8.37 6.78 1uqvA20 LEU 56 HA -0.04 0.16 0.34 -0.75 4.35 4.06 1uqvA20 LEU 56 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 1uqvA20 LEU 56 HB3 -0.02 0.04 0.01 -0.04 1.64 1.62 1uqvA20 LEU 56 HG -0.05 0.02 -0.05 -0.04 1.64 1.51 1uqvA20 LEU 56 HD13 -0.11 0.03 0.03 -0.04 0.93 0.85 1uqvA20 LEU 56 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.78 1uqvA20 CYS 57 H -0.02 0.26 -0.42 -0.55 8.50 7.78 1uqvA20 CYS 57 HA -0.00 0.09 0.47 -0.75 4.58 4.38 1uqvA20 CYS 57 HB2 -0.01 0.01 0.00 -0.04 2.97 2.93 1uqvA20 CYS 57 HB3 -0.01 0.02 0.01 -0.04 2.97 2.95 1uqvA20 GLN 58 H -0.01 0.13 -0.10 -0.55 8.47 7.94 1uqvA20 GLN 58 HA -0.01 0.04 0.38 -0.75 4.36 4.02 1uqvA20 GLN 58 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 1uqvA20 GLN 58 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 1uqvA20 GLN 58 HG2 -0.01 0.03 -0.14 -0.04 2.40 2.24 1uqvA20 GLN 58 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1uqvA20 GLN 58 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1uqvA20 GLN 58 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1uqvA20 ARG 59 H -0.02 0.44 -0.19 -0.55 8.46 8.14 1uqvA20 ARG 59 HA -0.02 0.05 0.42 -0.75 4.34 4.05 1uqvA20 ARG 59 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.84 1uqvA20 ARG 59 HB3 -0.04 0.06 0.16 -0.04 1.80 1.93 1uqvA20 ARG 59 HG2 -0.04 0.22 0.04 -0.04 1.67 1.85 1uqvA20 ARG 59 HG3 -0.03 -0.07 -0.14 -0.04 1.67 1.39 1uqvA20 ARG 59 HD2 -0.02 -0.09 0.02 -0.04 3.22 3.10 1uqvA20 ARG 59 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1uqvA20 LEU 60 H -0.03 0.43 -0.03 -0.55 8.37 8.20 1uqvA20 LEU 60 HA -0.01 0.04 0.35 -0.75 4.35 3.98 1uqvA20 LEU 60 HB2 0.01 0.02 0.13 -0.04 1.64 1.75 1uqvA20 LEU 60 HB3 0.04 -0.03 0.00 -0.04 1.64 1.61 1uqvA20 LEU 60 HG -0.06 0.21 0.19 -0.04 1.64 1.94 1uqvA20 LEU 60 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 1uqvA20 LEU 60 HD23 -0.11 -0.02 0.00 -0.04 0.89 0.72 1uqvA20 ARG 61 H 0.00 0.36 -0.53 -0.55 8.46 7.74 1uqvA20 ARG 61 HA 0.01 -0.05 0.32 -0.75 4.34 3.87 1uqvA20 ARG 61 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 1uqvA20 ARG 61 HB3 -0.00 0.14 0.07 -0.04 1.80 1.97 1uqvA20 ARG 61 HG2 0.00 0.03 -0.20 -0.04 1.67 1.46 1uqvA20 ARG 61 HG3 0.00 -0.11 -0.01 -0.04 1.67 1.50 1uqvA20 ARG 61 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1uqvA20 ARG 61 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.16 1uqvA20 GLU 62 H -0.00 0.40 -0.21 -0.55 8.60 8.25 1uqvA20 GLU 62 HA 0.00 -0.05 0.38 -0.75 4.29 3.87 1uqvA20 GLU 62 HB2 -0.00 -0.01 0.16 -0.04 2.09 2.19 1uqvA20 GLU 62 HB3 -0.00 0.19 0.18 -0.04 1.99 2.31 1uqvA20 GLU 62 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 1uqvA20 GLU 62 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.30 1uqvA20 ASN 63 H 0.01 0.39 -0.44 -0.55 8.53 7.94 1uqvA20 ASN 63 HA 0.01 0.06 0.72 -0.75 4.76 4.80 1uqvA20 ASN 63 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 1uqvA20 ASN 63 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.69 1uqvA20 ASN 63 HD21 -0.01 0.23 -0.10 -0.04 7.03 7.11 1uqvA20 ASN 63 HD22 -0.01 -0.04 -0.11 -0.04 7.74 7.53 1uqvA20 ASP 64 H 0.01 0.25 0.03 -0.55 8.40 8.14 1uqvA20 ASP 64 HA 0.02 0.02 0.41 -0.75 4.63 4.33 1uqvA20 ASP 64 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1uqvA20 ASP 64 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 1uqvA20 ILE 65 H 0.04 0.27 0.34 -0.55 8.25 8.35 1uqvA20 ILE 65 HA 0.03 0.10 0.88 -0.75 4.18 4.44 1uqvA20 ILE 65 HB 0.08 0.01 0.02 -0.04 1.89 1.96 1uqvA20 ILE 65 HG12 0.04 0.22 -0.56 -0.04 1.49 1.15 1uqvA20 ILE 65 HG13 0.07 -0.04 -0.12 -0.04 1.21 1.07 1uqvA20 ILE 65 HG23 0.07 0.02 -0.20 -0.04 0.93 0.77 1uqvA20 ILE 65 HD13 0.04 0.05 -0.11 -0.04 0.88 0.81 1uqvA20 VAL 66 H 0.01 0.14 0.10 -0.55 8.24 7.94 1uqvA20 VAL 66 HA 0.03 0.23 0.69 -0.75 4.13 4.32 1uqvA20 VAL 66 HB -0.00 0.07 0.02 -0.04 2.12 2.17 1uqvA20 VAL 66 HG13 -0.04 -0.06 -0.02 -0.04 0.97 0.81 1uqvA20 VAL 66 HG23 -0.04 0.07 0.09 -0.04 0.95 1.04 1uqvA20 GLY 67 H -0.04 0.25 0.08 -0.55 8.43 8.18 1uqvA20 GLY 67 HA2 -0.54 0.17 0.39 -0.51 4.01 3.52 1uqvA20 GLY 67 HA3 -0.16 0.09 0.38 -0.51 4.01 3.81 1uqvA20 ASP 68 H -0.23 0.06 -0.28 -0.55 8.40 7.41 1uqvA20 ASP 68 HA -0.20 0.15 0.53 -0.75 4.63 4.36 1uqvA20 ASP 68 HB2 -0.15 0.05 0.14 -0.04 2.71 2.70 1uqvA20 ASP 68 HB3 -0.08 -0.02 0.02 -0.04 2.70 2.58 1uqvA20 LEU 69 H -0.07 0.32 -0.45 -0.55 8.37 7.62 1uqvA20 LEU 69 HA 0.00 0.17 0.78 -0.75 4.35 4.55 1uqvA20 LEU 69 HB2 -0.00 -0.14 0.12 -0.04 1.64 1.58 1uqvA20 LEU 69 HB3 0.02 0.03 0.14 -0.04 1.64 1.79 1uqvA20 LEU 69 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1uqvA20 LEU 69 HD13 -0.01 0.03 -0.24 -0.04 0.93 0.67 1uqvA20 LEU 69 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 1uqvA20 LEU 70 H -0.03 0.25 -0.41 -0.55 8.37 7.63 1uqvA20 LEU 70 HA 0.09 0.08 0.49 -0.75 4.35 4.26 1uqvA20 LEU 70 HB2 0.04 0.18 0.14 -0.04 1.64 1.96 1uqvA20 LEU 70 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 1uqvA20 LEU 70 HG 0.02 0.06 -0.07 -0.04 1.64 1.62 1uqvA20 LEU 70 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1uqvA20 LEU 70 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 1uqvA20 PRO 71 HA 0.03 0.14 0.45 -0.51 4.44 4.55 1uqvA20 PRO 71 HB2 0.03 0.02 0.00 -0.04 2.28 2.29 1uqvA20 PRO 71 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1uqvA20 PRO 71 HG2 0.05 0.07 -0.08 -0.04 2.03 2.03 1uqvA20 PRO 71 HG3 0.11 0.04 0.02 -0.04 2.03 2.16 1uqvA20 PRO 71 HD2 0.03 0.01 -0.23 -0.04 3.68 3.45 1uqvA20 PRO 71 HD3 0.10 0.19 0.11 -0.04 3.65 4.01 1uqvA20 GLU 72 H 0.03 0.06 -0.75 -0.55 8.60 7.40 1uqvA20 GLU 72 HA 0.02 0.07 0.41 -0.75 4.29 4.04 1uqvA20 GLU 72 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 1uqvA20 GLU 72 HB3 0.03 0.11 -0.01 -0.04 1.99 2.08 1uqvA20 GLU 72 HG2 0.01 -0.03 0.00 -0.04 2.34 2.29 1uqvA20 GLU 72 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 1uqvA20 LEU 73 H 0.06 0.25 -0.42 -0.55 8.37 7.71 1uqvA20 LEU 73 HA 0.05 0.03 0.69 -0.75 4.35 4.36 1uqvA20 LEU 73 HB2 0.12 0.14 0.06 -0.04 1.64 1.92 1uqvA20 LEU 73 HB3 0.08 -0.17 0.05 -0.04 1.64 1.56 1uqvA20 LEU 73 HG 0.06 0.22 0.03 -0.04 1.64 1.91 1uqvA20 LEU 73 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.93 1uqvA20 LEU 73 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.81 1uqvA20 CYS 74 H 0.05 0.03 0.16 -0.55 8.50 8.19 1uqvA20 CYS 74 HA 0.05 0.30 0.57 -0.75 4.58 4.74 1uqvA20 CYS 74 HB2 0.03 -0.13 0.15 -0.04 2.97 2.99 1uqvA20 CYS 74 HB3 0.03 -0.11 0.23 -0.04 2.97 3.08 1uqvA20 LEU 75 H 0.04 0.22 0.15 -0.55 8.37 8.24 1uqvA20 LEU 75 HA 0.09 0.19 0.44 -0.75 4.35 4.32 1uqvA20 LEU 75 HB2 0.04 0.00 0.01 -0.04 1.64 1.65 1uqvA20 LEU 75 HB3 0.05 0.01 0.04 -0.04 1.64 1.70 1uqvA20 LEU 75 HG 0.04 -0.02 0.09 -0.04 1.64 1.71 1uqvA20 LEU 75 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1uqvA20 LEU 75 HD23 0.07 0.04 -0.07 -0.04 0.89 0.88 1uqvA20 GLN 76 H 0.04 0.03 -0.32 -0.55 8.47 7.67 1uqvA20 GLN 76 HA 0.02 0.14 0.48 -0.75 4.36 4.26 1uqvA20 GLN 76 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 1uqvA20 GLN 76 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1uqvA20 GLN 76 HG2 0.01 0.04 -0.04 -0.04 2.40 2.38 1uqvA20 GLN 76 HG3 0.02 0.03 -0.24 -0.04 2.39 2.15 1uqvA20 GLN 76 HE21 0.01 -0.06 0.06 -0.04 6.97 6.94 1uqvA20 GLN 76 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1uqvA20 ASP 77 H 0.04 0.08 -0.14 -0.55 8.40 7.83 1uqvA20 ASP 77 HA 0.02 0.10 0.37 -0.75 4.63 4.37 1uqvA20 ASP 77 HB2 0.07 0.10 0.03 -0.04 2.71 2.86 1uqvA20 ASP 77 HB3 0.04 0.09 0.00 -0.04 2.70 2.80 1uqvA20 CYS 78 H 0.07 0.24 -0.41 -0.55 8.50 7.86 1uqvA20 CYS 78 HA -0.04 0.12 0.38 -0.75 4.58 4.28 1uqvA20 CYS 78 HB2 0.13 0.01 0.03 -0.04 2.97 3.11 1uqvA20 CYS 78 HB3 0.12 -0.02 0.03 -0.04 2.97 3.06 1uqvA20 GLN 79 H 0.02 0.28 -0.43 -0.55 8.47 7.79 1uqvA20 GLN 79 HA -0.02 -0.03 0.37 -0.75 4.36 3.93 1uqvA20 GLN 79 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 1uqvA20 GLN 79 HB3 0.01 0.13 0.09 -0.04 2.02 2.21 1uqvA20 GLN 79 HG2 -0.00 0.01 -0.25 -0.04 2.40 2.12 1uqvA20 GLN 79 HG3 0.00 -0.08 -0.23 -0.04 2.39 2.04 1uqvA20 GLN 79 HE21 0.00 -0.07 -0.20 -0.04 6.97 6.66 1uqvA20 GLN 79 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1uqvA20 ASP 80 H -0.01 0.37 -0.29 -0.55 8.40 7.92 1uqvA20 ASP 80 HA -0.01 0.05 0.35 -0.75 4.63 4.27 1uqvA20 ASP 80 HB2 -0.00 -0.04 0.06 -0.04 2.71 2.69 1uqvA20 ASP 80 HB3 -0.01 0.16 0.06 -0.04 2.70 2.88 1uqvA20 LEU 81 H -0.05 0.20 -0.54 -0.55 8.37 7.43 1uqvA20 LEU 81 HA -0.06 0.04 0.39 -0.75 4.35 3.97 1uqvA20 LEU 81 HB2 -0.15 0.09 0.13 -0.04 1.64 1.67 1uqvA20 LEU 81 HB3 -0.20 -0.09 -0.00 -0.04 1.64 1.31 1uqvA20 LEU 81 HG -0.06 -0.06 -0.08 -0.04 1.64 1.39 1uqvA20 LEU 81 HD13 -0.02 0.06 -0.11 -0.04 0.93 0.82 1uqvA20 LEU 81 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.73 1uqvA20 CYS 82 H -0.07 0.27 -0.72 -0.55 8.50 7.44 1uqvA20 CYS 82 HA -0.07 0.10 0.74 -0.75 4.58 4.59 1uqvA20 CYS 82 HB2 -0.04 0.16 0.12 -0.04 2.97 3.17 1uqvA20 CYS 82 HB3 -0.04 -0.31 0.22 -0.04 2.97 2.79 1uqvA20 ASP 83 H -0.03 0.04 0.17 -0.55 8.40 8.02 1uqvA20 ASP 83 HA -0.02 0.21 0.52 -0.75 4.63 4.59 1uqvA20 ASP 83 HB2 -0.02 -0.11 0.10 -0.04 2.71 2.65 1uqvA20 ASP 83 HB3 -0.01 0.06 0.09 -0.04 2.70 2.79 1uqvA20 GLY 84 H -0.02 -0.12 -0.09 -0.55 8.43 7.65 1uqvA20 GLY 84 HA2 -0.01 0.21 0.73 -0.51 4.01 4.43 1uqvA20 GLY 84 HA3 -0.01 0.13 0.16 -0.51 4.01 3.78 1uqvA20 ASP 85 H -0.01 -0.11 0.12 -0.55 8.40 7.85 1uqvA20 ASP 85 HA -0.00 0.17 0.72 -0.75 4.63 4.77 1uqvA20 ASP 85 HB2 -0.00 0.11 0.07 -0.04 2.71 2.85 1uqvA20 ASP 85 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.80 1uqvA20 LEU 86 H 0.00 0.25 0.22 -0.55 8.37 8.30 1uqvA20 LEU 86 HA 0.01 0.15 0.45 -0.75 4.35 4.21 1uqvA20 LEU 86 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1uqvA20 LEU 86 HB3 0.01 -0.04 0.15 -0.04 1.64 1.73 1uqvA20 LEU 86 HG 0.02 -0.03 -0.17 -0.04 1.64 1.42 1uqvA20 LEU 86 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1uqvA20 LEU 86 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1uqvA20 ASN 87 H 0.01 0.13 0.01 -0.55 8.53 8.14 1uqvA20 ASN 87 HA 0.02 0.10 0.36 -0.75 4.76 4.49 1uqvA20 ASN 87 HB2 0.01 -0.05 0.06 -0.04 2.88 2.87 1uqvA20 ASN 87 HB3 0.01 0.09 0.00 -0.04 2.79 2.85 1uqvA20 ASN 87 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 1uqvA20 ASN 87 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 1uqvA20 LYS 88 H 0.01 0.02 -0.68 -0.55 8.42 7.21 1uqvA20 LYS 88 HA 0.02 0.11 0.37 -0.75 4.32 4.07 1uqvA20 LYS 88 HB2 -0.00 -0.10 0.08 -0.04 1.87 1.81 1uqvA20 LYS 88 HB3 -0.01 0.20 0.11 -0.04 1.79 2.05 1uqvA20 LYS 88 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.34 1uqvA20 LYS 88 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 1uqvA20 LYS 88 HD2 -0.00 0.07 -0.00 -0.04 1.69 1.71 1uqvA20 LYS 88 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1uqvA20 LYS 88 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1uqvA20 LYS 88 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1uqvA20 ALA 89 H 0.02 0.32 -0.11 -0.55 8.40 8.09 1uqvA20 ALA 89 HA 0.09 0.06 0.32 -0.75 4.34 4.06 1uqvA20 ALA 89 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1uqvA20 ILE 90 H 0.06 0.35 -0.39 -0.55 8.25 7.72 1uqvA20 ILE 90 HA 0.07 0.02 0.39 -0.75 4.18 3.90 1uqvA20 ILE 90 HB 0.04 0.17 0.19 -0.04 1.89 2.25 1uqvA20 ILE 90 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 1uqvA20 ILE 90 HG13 0.04 0.23 -0.07 -0.04 1.21 1.37 1uqvA20 ILE 90 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 1uqvA20 ILE 90 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1uqvA20 LYS 91 H 0.07 0.47 -0.01 -0.55 8.42 8.40 1uqvA20 LYS 91 HA 0.05 0.00 0.42 -0.75 4.32 4.04 1uqvA20 LYS 91 HB2 0.05 0.08 0.19 -0.04 1.87 2.16 1uqvA20 LYS 91 HB3 0.04 0.10 0.04 -0.04 1.79 1.93 1uqvA20 LYS 91 HG2 0.03 -0.06 0.09 -0.04 1.46 1.47 1uqvA20 LYS 91 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 1uqvA20 LYS 91 HD2 0.01 0.09 0.10 -0.04 1.69 1.85 1uqvA20 LYS 91 HD3 0.03 -0.08 0.10 -0.04 1.68 1.69 1uqvA20 LYS 91 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1uqvA20 LYS 91 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 1uqvA20 PHE 92 H 0.21 0.32 -0.44 -0.55 8.34 7.88 1uqvA20 PHE 92 HA 0.04 0.04 0.38 -0.75 4.62 4.32 1uqvA20 PHE 92 HB2 0.03 0.02 0.07 -0.04 3.15 3.23 1uqvA20 PHE 92 HB3 0.04 0.14 0.18 -0.04 3.06 3.39 1uqvA20 PHE 92 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.26 1uqvA20 PHE 92 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 1uqvA20 PHE 92 HZ 0.12 0.01 -0.07 -0.04 7.32 7.34 1uqvA20 LYS 93 H 0.20 0.57 -0.01 -0.55 8.42 8.63 1uqvA20 LYS 93 HA -0.14 0.04 0.32 -0.75 4.32 3.79 1uqvA20 LYS 93 HB2 0.12 -0.00 0.08 -0.04 1.87 2.03 1uqvA20 LYS 93 HB3 0.06 0.07 0.09 -0.04 1.79 1.97 1uqvA20 LYS 93 HG2 0.04 -0.09 -0.02 -0.04 1.46 1.35 1uqvA20 LYS 93 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 1uqvA20 LYS 93 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.64 1uqvA20 LYS 93 HD3 0.07 0.05 -0.03 -0.04 1.68 1.73 1uqvA20 LYS 93 HE2 0.02 -0.10 0.05 -0.04 2.99 2.92 1uqvA20 LYS 93 HE3 0.03 0.20 0.08 -0.04 2.99 3.27 1uqvA20 ILE 94 H 0.04 0.36 -0.57 -0.55 8.25 7.54 1uqvA20 ILE 94 HA 0.03 0.01 0.45 -0.75 4.18 3.91 1uqvA20 ILE 94 HB 0.04 0.17 0.26 -0.04 1.89 2.31 1uqvA20 ILE 94 HG12 0.02 -0.05 0.00 -0.04 1.49 1.42 1uqvA20 ILE 94 HG13 0.04 0.20 0.01 -0.04 1.21 1.42 1uqvA20 ILE 94 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1uqvA20 ILE 94 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1uqvA20 LEU 95 H 0.04 0.66 0.15 -0.55 8.37 8.67 1uqvA20 LEU 95 HA 0.12 -0.02 0.36 -0.75 4.35 4.05 1uqvA20 LEU 95 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 1uqvA20 LEU 95 HB3 0.02 -0.04 0.04 -0.04 1.64 1.63 1uqvA20 LEU 95 HG 0.00 0.21 0.18 -0.04 1.64 1.99 1uqvA20 LEU 95 HD13 -0.18 0.02 -0.01 -0.04 0.93 0.72 1uqvA20 LEU 95 HD23 0.01 -0.03 0.06 -0.04 0.89 0.88 1uqvA20 ILE 96 H 0.05 0.38 -0.65 -0.55 8.25 7.49 1uqvA20 ILE 96 HA 0.20 0.01 0.47 -0.75 4.18 4.11 1uqvA20 ILE 96 HB -0.07 0.16 0.02 -0.04 1.89 1.96 1uqvA20 ILE 96 HG12 0.12 -0.08 -0.05 -0.04 1.49 1.43 1uqvA20 ILE 96 HG13 -0.08 0.16 0.00 -0.04 1.21 1.25 1uqvA20 ILE 96 HG23 0.03 -0.03 -0.14 -0.04 0.93 0.75 1uqvA20 ILE 96 HD13 -1.05 -0.04 -0.20 -0.04 0.88 -0.46 1uqvA20 ASN 97 H 0.03 0.54 -0.01 -0.55 8.53 8.54 1uqvA20 ASN 97 HA -0.00 -0.02 0.45 -0.75 4.76 4.44 1uqvA20 ASN 97 HB2 0.00 0.07 0.20 -0.04 2.88 3.11 1uqvA20 ASN 97 HB3 0.02 0.10 0.23 -0.04 2.79 3.10 1uqvA20 ASN 97 HD21 -0.01 0.03 0.06 -0.04 7.03 7.07 1uqvA20 ASN 97 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 1uqvA20 LYS 98 H 0.07 0.50 -0.24 -0.55 8.42 8.19 1uqvA20 LYS 98 HA 0.09 0.06 0.35 -0.75 4.32 4.06 1uqvA20 LYS 98 HB2 0.12 0.12 0.05 -0.04 1.87 2.12 1uqvA20 LYS 98 HB3 0.11 -0.04 -0.14 -0.04 1.79 1.69 1uqvA20 LYS 98 HG2 0.10 -0.02 -0.07 -0.04 1.46 1.43 1uqvA20 LYS 98 HG3 0.13 -0.02 -0.06 -0.04 1.46 1.47 1uqvA20 LYS 98 HD2 0.05 -0.07 -0.11 -0.04 1.69 1.51 1uqvA20 LYS 98 HD3 0.07 0.12 -0.18 -0.04 1.68 1.64 1uqvA20 LYS 98 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1uqvA20 LYS 98 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1uqvA20 MET 99 H 0.07 0.40 -0.23 -0.55 8.47 8.16 1uqvA20 MET 99 HA -0.08 -0.02 0.36 -0.75 4.52 4.03 1uqvA20 MET 99 HB2 -0.02 0.08 0.14 -0.04 2.15 2.31 1uqvA20 MET 99 HB3 -0.21 0.13 0.16 -0.04 2.03 2.07 1uqvA20 MET 99 HG2 -0.71 -0.05 -0.00 -0.04 2.63 1.83 1uqvA20 MET 99 HG3 -0.70 -0.01 -0.16 -0.04 2.56 1.65 1uqvA20 MET 99 HE3 0.08 0.01 0.01 -0.04 2.10 2.16 1uqvA20 ARG 100 H -0.15 0.45 -0.28 -0.55 8.46 7.93 1uqvA20 ARG 100 HA -0.58 0.01 0.47 -0.75 4.34 3.49 1uqvA20 ARG 100 HB2 -0.14 0.00 0.11 -0.04 1.90 1.83 1uqvA20 ARG 100 HB3 -0.08 0.09 0.19 -0.04 1.80 1.96 1uqvA20 ARG 100 HG2 -0.07 0.02 -0.24 -0.04 1.67 1.34 1uqvA20 ARG 100 HG3 -0.13 -0.06 0.00 -0.04 1.67 1.44 1uqvA20 ARG 100 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 1uqvA20 ARG 100 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1uqvA20 ASP 101 H -0.03 0.48 0.03 -0.55 8.40 8.32 1uqvA20 ASP 101 HA 0.04 -0.03 0.41 -0.75 4.63 4.30 1uqvA20 ASP 101 HB2 0.12 0.08 0.10 -0.04 2.71 2.97 1uqvA20 ASP 101 HB3 0.19 -0.07 0.14 -0.04 2.70 2.93 1uqvA20 SER 102 H -0.04 0.05 -1.10 -0.55 8.46 6.82 1uqvA20 SER 102 HA -0.06 0.02 0.29 -0.75 4.49 3.99 1uqvA20 SER 102 HB2 -0.04 0.16 0.02 -0.04 3.95 4.05 1uqvA20 SER 102 HB3 -0.09 -0.10 0.01 -0.04 3.93 3.71 1uqvA20 LYS 103 H -0.06 0.13 0.07 -0.55 8.42 8.01 1uqvA20 LYS 103 HA -0.05 0.07 0.72 -0.75 4.32 4.30 1uqvA20 LYS 103 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 1uqvA20 LYS 103 HB3 -0.04 0.02 0.17 -0.04 1.79 1.90 1uqvA20 LYS 103 HG2 -0.08 0.06 -0.24 -0.04 1.46 1.16 1uqvA20 LYS 103 HG3 0.00 -0.08 -0.08 -0.04 1.46 1.26 1uqvA20 LYS 103 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 1uqvA20 LYS 103 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1uqvA20 LYS 103 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1uqvA20 LYS 103 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1uqvA20 LEU 104 H -0.77 0.16 0.08 -0.55 8.37 7.28 1uqvA20 LEU 104 HA -0.33 0.23 0.87 -0.75 4.35 4.36 1uqvA20 LEU 104 HB2 -1.49 -0.09 0.16 -0.04 1.64 0.18 1uqvA20 LEU 104 HB3 -0.54 0.02 0.03 -0.04 1.64 1.11 1uqvA20 LEU 104 HG -0.35 -0.00 -0.02 -0.04 1.64 1.22 1uqvA20 LEU 104 HD13 -0.20 0.02 -0.06 -0.04 0.93 0.64 1uqvA20 LEU 104 HD23 -0.44 -0.02 -0.31 -0.04 0.89 0.08 1uqvA20 GLU 105 H -1.27 0.15 0.05 -0.55 8.60 6.98 1uqvA20 GLU 105 HA -0.21 0.18 0.66 -0.75 4.29 4.17 1uqvA20 GLU 105 HB2 -0.26 -0.01 0.08 -0.04 2.09 1.86 1uqvA20 GLU 105 HB3 -0.11 0.01 0.17 -0.04 1.99 2.02 1uqvA20 GLU 105 HG2 -0.14 0.09 0.03 -0.04 2.34 2.29 1uqvA20 GLU 105 HG3 -0.23 -0.05 -0.54 -0.04 2.34 1.47 1uqvA20 TRP 106 H -0.16 0.14 -0.02 -0.55 7.97 7.38 1uqvA20 TRP 106 HA -0.00 0.26 0.87 -0.75 4.62 4.99 1uqvA20 TRP 106 HB2 -0.01 0.03 0.04 -0.04 3.23 3.25 1uqvA20 TRP 106 HB3 -0.00 0.03 0.16 -0.04 3.23 3.38 1uqvA20 TRP 106 HD1 -0.01 0.15 -0.10 -0.04 7.22 7.22 1uqvA20 TRP 106 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.14 1uqvA20 TRP 106 HE3 -0.02 -0.00 0.02 -0.04 7.59 7.55 1uqvA20 TRP 106 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.38 1uqvA20 TRP 106 HZ3 -0.03 0.33 -0.01 -0.04 7.13 7.37 1uqvA20 TRP 106 HH2 -0.03 0.10 0.07 -0.04 7.19 7.29 1uqvA20 LYS 107 H 0.05 0.08 -0.15 -0.55 8.42 7.85 1uqvA20 LYS 107 HA 0.09 0.19 0.87 -0.75 4.32 4.72 1uqvA20 LYS 107 HB2 0.06 -0.01 -0.04 -0.04 1.87 1.85 1uqvA20 LYS 107 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 1uqvA20 LYS 107 HG2 0.03 -0.02 -0.19 -0.04 1.46 1.23 1uqvA20 LYS 107 HG3 0.05 0.02 -0.03 -0.04 1.46 1.46 1uqvA20 LYS 107 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1uqvA20 LYS 107 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1uqvA20 LYS 107 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 1uqvA20 LYS 107 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1uqvA20 ASP 108 H 0.06 0.28 -0.04 -0.55 8.40 8.16 1uqvA20 ASP 108 HA 0.03 0.26 0.70 -0.75 4.63 4.87 1uqvA20 ASP 108 HB2 0.05 0.03 -0.19 -0.04 2.71 2.56 1uqvA20 ASP 108 HB3 0.04 0.02 0.00 -0.04 2.70 2.72